methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate

C16H21NO4 — CID 160821152

IUPACmethyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate
SMILESCOC(=O)C[C@@H](C=O)CC(=O)[C@H](N)Cc1ccc(C)cc1
InChIInChI=1S/C16H21NO4/c1-11-3-5-12(6-4-11)7-14(17)15(19)8-13(10-18)9-16(20)21-2/h3-6,10,13-14H,7-9,17H2,1-2H3/t13-,14+/m0/s1
InChIKeyJSPSZVCOIOCTFT-UONOGXRCSA-N
MW291.35 g/mol
LogP1.20
Rot. Bonds8

About methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate

methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate (PubChem CID 160821152) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate
PubChem CID160821152
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate
SMILESCOC(=O)C[C@@H](C=O)CC(=O)[C@H](N)Cc1ccc(C)cc1
InChIInChI=1S/C16H21NO4/c1-11-3-5-12(6-4-11)7-14(17)15(19)8-13(10-18)9-16(20)21-2/h3-6,10,13-14H,7-9,17H2,1-2H3/t13-,14+/m0/s1
InChIKeyJSPSZVCOIOCTFT-UONOGXRCSA-N
XLogP1.20
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate
CID 170568291
methyl 4-amino-5-(4-methylphenyl)pentanoate
CID 62960950
2-amino-3-(4-methylphenyl)propanamide
CID 18981163
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
2-(aminomethyl)-3-(4-methylphenyl)propanal
CID 135220119
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate?
The IUPAC name of methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate (CID 160821152) is methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate.
What is the SMILES notation for methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate?
The canonical SMILES for methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate is COC(=O)C[C@@H](C=O)CC(=O)[C@H](N)Cc1ccc(C)cc1.
What is the InChIKey of methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate?
The InChIKey is JSPSZVCOIOCTFT-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-3-5-12(6-4-11)7-14(17)15(19)8-13(10-18)9-16(20)21-2/h3-6,10,13-14H,7-9,17H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate?
methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate has a molecular weight of 291.35 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate is sourced from PubChem (CID 160821152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).